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CHEMDIV-ZINC06820786

 MMsINC code: MMs01043832
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)N1CCC(CC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H25N3O2S/c1-2-25-18-10-13-28-20(18)14-19(25)22(27)24-11-8-17(9-12-24)21(26)23-15-16-6-4-3-5-7-16/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -3.96094  SlogP: 4.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049936  Sterimol/B1: 3.06978  Sterimol/B2: 4.17016  Sterimol/B3: 4.26379
  Sterimol/B4: 7.35308  Sterimol/L: 18.2687 
 
 Surface and Volume Properties
  Accessible surface: 681.178  Positive charged surface: 416.645  Negative charged surface: 264.533  Volume: 381.25
  Hydrophobic surface: 592.485  Hydrophilic surface: 88.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.